ChemFOnt: Showing chemical card for N-(4,5-dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid (CFc000136749)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:30 UTC

Chemfont ID

CFc000136749

Molecule Identification

Common Name

Definition

N-(4,5-dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Based on a literature review very few articles have been published on N-(4,5-dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4,5-Dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidate	Generator
N-(4,5-Dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulphooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidate	Generator
N-(4,5-Dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulphooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid	Generator

Chemical Formula

C₁₇H₂₇N₃O₂₀P₂S

Average Molecular Weight

687.41

Monoisotopic Molecular Weight

687.038385451

IUPAC Name

Traditional Name

N-(4,5-dihydroxy-2-{[hydroxy([hydroxy([4-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy)phosphoryl]oxy)phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC1C(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2OS(O)(=O)=O)N2C=CC(O)=NC2=O)OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)11(24)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-14(39-43(32,33)34)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)

InChI Key

JGIKILFQKWFMPO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
N-acyl-alpha-hexosamine
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Hydroxypyrimidine
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyrimidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Alkyl phosphate
Tetrahydrofuran
Organic sulfuric acid or derivatives
Heteroaromatic compound
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Azacycle
Organic 1,3-dipolar compound
Organoheterocyclic compound
Carboximidic acid derivative
Oxacycle
Organic oxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	22.6 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-5.9	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	350.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	128.39 m³·mol⁻¹	ChemAxon
Polarizability	55.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0156341

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(4,5-dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid (CFc000136749)

MOL for CFc000136749 (N-(4,5-dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D MOL for CFc000136749 (N-(4,5-dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D SDF for CFc000136749 (N-(4,5-dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D-SDF for CFc000136749 (N-(4,5-dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

PDB for CFc000136749 (N-(4,5-dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D PDB for CFc000136749 (N-(4,5-dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

SMILES for CFc000136749 (N-(4,5-dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

INCHI for CFc000136749 (N-(4,5-dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

Structure for CFc000136749 (N-(4,5-dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D Structure for CFc000136749 (N-(4,5-dihydroxy-2-{[hydroxy({[hydroxy({[4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-3-(sulfooxy)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)